chris-santos/dft_ir_extractor: DFT IR Processing ...

• Main Author: Christiano dos Santos
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Zenodo 2024
• Subjects: Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.10904104; https://zenodo.org/doi/10.5281/zenodo.10904104

Abstract: Density Functional Theory (DFT) has emerged as a cornerstone in various scientific disciplines, providing invaluable insights into the electronic structure and properties of molecules and materials. In this context, the development of computational tools capable of efficiently analyzing DFT results is crucial. Here, we introduce a novel Shiny application designed to streamline the analysis and visualization of infrared spectra obtained through DFT calculations using ORCA. This application offers a user-friendly interface for researchers to interpret complex spectral data, facilitating deeper understanding and accelerating discoveries in fields ranging from chemistry and materials science to biology and environmental science. Introduction: Density Functional Theory (DFT) has revolutionized computational chemistry and materials science by offering a powerful framework for predicting and interpreting the behavior of molecules and materials at the atomic level. By solving the Schrödinger equation for ...